< Back to small molecule database

BDBM775359

E3L041745
Internal ID: BDB041745
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB041745/BDB041745.sdf
Basic Properties
Compound ID
E3L041745
Internal ID
BDB041745
Molecular formula
C32H28F3N5O4S
Molecular weight
635.668000
Exact mass
635.181410
XLogP
5.1600
TPSA
104.6100
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
45 / 6
Activity summary
IC50 unknown 600.00000000 nM
2 activity record(s) imported
InChIKey
KPCWXMSRIGPGGY-WUFINQPMSA-N
SMILES
CCN1C(=O)[C@H](NC(=O)c2cccc(C(F)(F)F)c2)[C@@H](c2cccc(N3CC=CS3(=O)=O)c2)c2c(C)nn(-c3ccccc3)c21
Aliases
BDBM775359 (preferred) N-[(4S,5R)-4-[3-(1,1-dioxo-3H-1,2-thiazol-2-yl)phenyl]-7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide (source_name) BDBM775359 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q96GG9 DCUN1D1;DCN1;DCUN1L1;RP42;SCCRO
DCN1-like protein 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM775359 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM775359 Open - 10.7270/Q25D8XN1
PubChem CID176758311 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN1C(=O)[C@H](NC(=O)c2cccc(C(F)(F)F)c2)[C@@H](c2cccc(N3CC=CS3(=O)=O)c2)c2c(C)nn(-c3ccccc3)c21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041745/BDB041745.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041745/BDB041745.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041745/BDB041745.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041745/BDB041745.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041745/BDB041745.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM775359 IC50 <3000 nM Uncertain DOI: 10.7270/Q25D8XN1 1
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM775359 IC50 600 nM Moderate DOI: 10.7270/Q25D8XN1 1